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DOE OSTI2020

Materials Data on BaBr2 by Materials Project

BaBr2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.28–3.90 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four equivalent Ba2+ atoms to form a mixture of edge and corner-sharing BrBa4 tetrahedra. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to five equivalent Ba2+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on BaBr3 by Materials Project

BaBr3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba is bonded to twelve equivalent Br atoms to form a mixture of corner and face-sharing BaBr12 cuboctahedra. There are six shorter (3.46 Å) and six longer (3.68 Å) Ba–Br bond lengths. Br is bonded in a see-saw-like geometry to four equivalent Ba atoms.

36 MATERIALS SCIENCE↗